N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide

C23H18Cl2N4O3 — CID 46817909

IUPACN-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C23H18Cl2N4O3/c1-13-8-17(14(2)29(13)27-22(31)15-6-4-3-5-7-15)20(30)11-28-12-26-21-18(23(28)32)9-16(24)10-19(21)25/h3-10,12H,11H2,1-2H3,(H,27,31)
InChIKeyJOBCAMUJYYRYAE-UHFFFAOYSA-N
MW469.33 g/mol
LogP4.39
Rot. Bonds5

About N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide

N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 46817909) has the molecular formula C23H18Cl2N4O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID46817909
Molecular FormulaC23H18Cl2N4O3
Molecular Weight469.33 g/mol
Exact Mass468.08
IUPAC NameN-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C23H18Cl2N4O3/c1-13-8-17(14(2)29(13)27-22(31)15-6-4-3-5-7-15)20(30)11-28-12-26-21-18(23(28)32)9-16(24)10-19(21)25/h3-10,12H,11H2,1-2H3,(H,27,31)
InChIKeyJOBCAMUJYYRYAE-UHFFFAOYSA-N
XLogP4.39
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide (CID 46817909) is N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide is Cc1cc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is JOBCAMUJYYRYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3/c1-13-8-17(14(2)29(13)27-22(31)15-6-4-3-5-7-15)20(30)11-28-12-26-21-18(23(28)32)9-16(24)10-19(21)25/h3-10,12H,11H2,1-2H3,(H,27,31).
What are the key properties of N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 469.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 46817909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).